3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid

C14H10BrFN2O3 — CID 107948835

IUPAC3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C14H10BrFN2O3/c15-9-3-1-2-8(12(9)16)13(19)18-11-5-4-7(14(20)21)6-10(11)17/h1-6H,17H2,(H,18,19)(H,20,21)
InChIKeyFEFRLVQJRGYATC-UHFFFAOYSA-N
MW353.15 g/mol
LogP3.12
Rot. Bonds3

About 3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid

3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid (PubChem CID 107948835) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is 3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid
PubChem CID107948835
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C14H10BrFN2O3/c15-9-3-1-2-8(12(9)16)13(19)18-11-5-4-7(14(20)21)6-10(11)17/h1-6H,17H2,(H,18,19)(H,20,21)
InChIKeyFEFRLVQJRGYATC-UHFFFAOYSA-N
XLogP3.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-2-fluorobenzoyl)amino]-3-chlorobenzoic acid
CID 107949226
3-amino-4-[(2-hydroxybenzoyl)amino]benzoic acid
CID 63117270
N-(2-amino-5-chlorophenyl)-3-bromo-2-fluorobenzamide
CID 107948709
3-bromo-N-(4-carbamoyl-2-methylphenyl)-2-fluorobenzamide
CID 106544246
N-(4-amino-3-fluorophenyl)-3-bromo-2-fluorobenzamide
CID 107948876
N-(2-amino-4-bromophenyl)-2-fluoro-3-methylbenzamide
CID 81480740
3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid
CID 107687661
3-bromo-N-(2,4-dimethylphenyl)-2-fluorobenzamide
CID 106543986
3-bromo-N-(4-bromo-2,3-dichlorophenyl)-2-fluorobenzamide
CID 107953841
3-bromo-2-fluoro-N-(3-fluoro-2-methylphenyl)benzamide
CID 106544652
3-bromo-N-(2-bromo-4-cyanophenyl)-2-fluorobenzamide
CID 106544569
N-(5-amino-2-methoxyphenyl)-3-bromo-2-fluorobenzamide
CID 107948694

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid (CID 107948835) is 3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid is Nc1cc(C(=O)O)ccc1NC(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid?
The InChIKey is FEFRLVQJRGYATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c15-9-3-1-2-8(12(9)16)13(19)18-11-5-4-7(14(20)21)6-10(11)17/h1-6H,17H2,(H,18,19)(H,20,21).
What are the key properties of 3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid?
3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid has a molecular weight of 353.15 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 107948835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).